Geometry & MOs

Info

ID:	307475
PubChem CID:	125307116
Reduced:	ClOSN4H13C17 (1)
Stoich.:	ABCD4E13F17 (1)
Weight, g/mol:	356.04986
ΔH_f, kcal/mol:	67.41
Dipole, Da:	5.08
IP(EA), eV:	-9.37(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,8aS)-6-chloro-4-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,8a-dihydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C=C(C=C[C@H]3NC(=O)[C@@H]2SC4=NC=NN4)Cl

DOS

IR

Vibrations